schrodinger.application.desmond.fep_util module

schrodinger.application.desmond.fep_util.check1_subst_code(source_ct, dest_ct)

take input cts and check single ring-atom/attachment subst_code, return true if pass

schrodinger.application.desmond.fep_util.check_subst_code(source_ct, dest_ct)

input: source_ct, dest_ct return: (error_code, msg)

error_code: 0 no inconsistance detected 1 too complicated, need manual inspection

-1 error

take input cts and check multiple ring-atom/attachment subst_code, return true if pass

schrodinger.application.desmond.fep_util.get_umbrella_mode_command_line(jobname, subhost, use_queue=1, num_gpu=0, num_cpu=1, num_windows=12)
input: jobname: name of the job
use_queue: is the job submitted to a queuing system or not subhost: host entry for computing slots num_gpu: number of gpu for each window num_cpu: number of cpu for each window num_windows: number of replicas/windows

return: list of string for command line argument

given number and of processors, return command line argument